REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1utd_1_C DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.729 174.700 0.048 0.000 0.000 5 T CA 0.000 62.123 62.100 0.039 0.000 0.000 5 T CB 0.000 68.882 68.868 0.024 0.000 0.000 6 N N 1.140 119.874 118.700 0.057 0.000 2.203 6 N HA 0.319 5.059 4.740 0.001 0.000 0.207 6 N C -0.068 175.500 175.510 0.098 0.000 1.130 6 N CA -0.161 52.930 53.050 0.068 0.000 0.861 6 N CB 0.552 39.071 38.487 0.052 0.000 1.005 6 N HN 0.292 nan 8.380 nan 0.000 0.507 7 S N 0.621 116.389 115.700 0.113 0.000 2.569 7 S HA -0.042 4.428 4.470 0.001 0.000 0.274 7 S C 0.109 174.830 174.600 0.201 0.000 1.353 7 S CA -0.179 58.112 58.200 0.152 0.000 1.023 7 S CB 0.529 63.841 63.200 0.185 0.000 0.876 7 S HN 0.200 nan 8.310 nan 0.000 0.540 8 D N 0.773 121.299 120.400 0.210 0.000 2.406 8 D HA 0.245 4.886 4.640 0.001 0.000 0.234 8 D C -0.223 176.196 176.300 0.198 0.000 1.196 8 D CA 0.835 54.938 54.000 0.171 0.000 0.881 8 D CB 0.282 41.182 40.800 0.167 0.000 1.205 8 D HN 0.419 nan 8.370 nan 0.000 0.453 9 F N -1.764 118.179 119.950 -0.013 0.000 2.629 9 F HA 0.645 5.172 4.527 0.001 0.000 0.316 9 F C -1.233 174.486 175.800 -0.134 0.000 1.081 9 F CA -1.079 56.847 58.000 -0.123 0.000 0.954 9 F CB 0.900 39.851 39.000 -0.081 0.000 1.337 9 F HN 0.007 nan 8.300 nan 0.000 0.474 10 V N 2.020 121.903 119.914 -0.051 0.000 2.680 10 V HA 0.627 4.747 4.120 0.001 0.000 0.309 10 V C -0.781 175.371 176.094 0.096 0.000 1.052 10 V CA -0.937 61.311 62.300 -0.087 0.000 0.908 10 V CB 1.815 33.547 31.823 -0.152 0.000 1.001 10 V HN 0.772 nan 8.190 nan 0.000 0.431 11 V N 5.489 125.451 119.914 0.080 0.000 2.417 11 V HA 0.541 4.661 4.120 0.001 0.000 0.291 11 V C -0.539 175.590 176.094 0.057 0.000 1.024 11 V CA -0.330 62.039 62.300 0.115 0.000 0.861 11 V CB 1.492 33.408 31.823 0.156 0.000 0.985 11 V HN 0.683 nan 8.190 nan 0.000 0.436 12 I N 5.037 125.637 120.570 0.049 0.000 2.418 12 I HA 0.460 4.630 4.170 0.001 0.000 0.287 12 I C -0.123 176.029 176.117 0.059 0.000 1.008 12 I CA -0.230 61.094 61.300 0.041 0.000 1.104 12 I CB 1.643 39.649 38.000 0.009 0.000 1.264 12 I HN 0.444 nan 8.210 nan 0.000 0.438 13 K N 5.525 125.983 120.400 0.095 0.000 2.339 13 K HA 0.764 5.085 4.320 0.001 0.000 0.264 13 K C -0.471 176.170 176.600 0.068 0.000 0.986 13 K CA -0.612 55.724 56.287 0.080 0.000 0.866 13 K CB 1.318 33.877 32.500 0.100 0.000 1.103 13 K HN 0.743 nan 8.250 nan 0.000 0.441 14 A N 4.982 127.823 122.820 0.035 0.000 2.488 14 A HA 0.183 4.504 4.320 0.001 0.000 0.249 14 A C 0.574 178.172 177.584 0.023 0.000 1.083 14 A CA -0.103 51.949 52.037 0.025 0.000 0.768 14 A CB 0.054 19.059 19.000 0.009 0.000 1.017 14 A HN 0.934 nan 8.150 nan 0.000 0.496 15 L N 1.281 122.520 121.223 0.027 0.000 2.693 15 L HA 0.228 4.568 4.340 0.001 0.000 0.235 15 L C 0.759 177.636 176.870 0.010 0.000 1.127 15 L CA 0.236 55.087 54.840 0.019 0.000 0.914 15 L CB -0.258 41.823 42.059 0.036 0.000 1.193 15 L HN 0.967 nan 8.230 nan 0.000 0.502 16 E N -2.118 118.086 120.200 0.008 0.000 2.449 16 E HA 0.295 4.645 4.350 0.001 0.000 0.278 16 E C -1.469 175.131 176.600 -0.000 0.000 0.992 16 E CA -0.995 55.407 56.400 0.003 0.000 0.807 16 E CB 1.117 30.820 29.700 0.004 0.000 1.350 16 E HN -0.230 nan 8.360 nan 0.000 0.462 17 D N -0.256 120.143 120.400 -0.002 0.000 2.382 17 D HA 0.333 4.974 4.640 0.001 0.000 0.240 17 D C 0.961 177.257 176.300 -0.007 0.000 1.146 17 D CA 1.666 55.663 54.000 -0.005 0.000 0.897 17 D CB 1.007 41.804 40.800 -0.005 0.000 1.197 17 D HN 0.850 nan 8.370 nan 0.000 0.432 18 G N 0.030 108.823 108.800 -0.011 0.000 2.143 18 G HA2 -0.242 3.718 3.960 0.001 0.000 0.249 18 G HA3 -0.242 3.718 3.960 0.001 0.000 0.249 18 G C 0.289 175.175 174.900 -0.023 0.000 0.981 18 G CA 0.086 45.176 45.100 -0.017 0.000 0.665 18 G HN 0.472 nan 8.290 nan 0.000 0.528 19 V N 1.571 121.472 119.914 -0.021 0.000 2.655 19 V HA 0.228 4.348 4.120 0.001 0.000 0.300 19 V C 0.436 176.503 176.094 -0.045 0.000 1.044 19 V CA -0.156 62.129 62.300 -0.026 0.000 1.095 19 V CB 1.042 32.857 31.823 -0.015 0.000 0.952 19 V HN 0.421 nan 8.190 nan 0.000 0.485 20 N N 3.671 122.333 118.700 -0.064 0.000 2.392 20 N HA 0.413 5.154 4.740 0.001 0.000 0.283 20 N C -0.992 174.447 175.510 -0.118 0.000 1.003 20 N CA -0.380 52.609 53.050 -0.103 0.000 0.892 20 N CB 2.250 40.661 38.487 -0.126 0.000 1.193 20 N HN 0.360 nan 8.380 nan 0.000 0.487 21 V N 4.040 123.881 119.914 -0.121 0.000 2.328 21 V HA 0.447 4.568 4.120 0.001 0.000 0.278 21 V C 0.271 176.259 176.094 -0.176 0.000 1.021 21 V CA -0.565 61.663 62.300 -0.119 0.000 0.838 21 V CB 0.803 32.586 31.823 -0.067 0.000 0.999 21 V HN 0.503 nan 8.190 nan 0.000 0.447 22 I N 4.091 124.512 120.570 -0.248 0.000 2.378 22 I HA 0.554 4.725 4.170 0.001 0.000 0.291 22 I C 0.859 176.796 176.117 -0.300 0.000 0.992 22 I CA -0.369 60.693 61.300 -0.395 0.000 1.154 22 I CB 1.827 39.382 38.000 -0.743 0.000 1.315 22 I HN 0.670 nan 8.210 nan 0.000 0.448 23 G N 6.750 115.365 108.800 -0.310 0.000 2.325 23 G HA2 0.588 4.548 3.960 0.001 0.000 0.298 23 G HA3 0.588 4.548 3.960 0.001 0.000 0.298 23 G C -0.821 173.950 174.900 -0.214 0.000 1.134 23 G CA -0.359 44.594 45.100 -0.246 0.000 0.876 23 G HN 0.311 nan 8.290 nan 0.000 0.452 24 L N 2.027 123.321 121.223 0.118 0.000 2.309 24 L HA 0.370 4.711 4.340 0.001 0.000 0.282 24 L C 1.235 178.332 176.870 0.378 0.000 1.036 24 L CA -0.482 54.525 54.840 0.279 0.000 0.806 24 L CB 1.723 43.939 42.059 0.262 0.000 1.220 24 L HN 0.668 nan 8.230 nan 0.000 0.429 25 T N 0.451 115.249 114.554 0.407 0.000 2.902 25 T HA 0.157 4.508 4.350 0.001 0.000 0.301 25 T C 0.366 175.168 174.700 0.169 0.000 1.012 25 T CA -0.580 61.702 62.100 0.302 0.000 1.151 25 T CB 0.319 69.317 68.868 0.216 0.000 0.946 25 T HN 0.581 nan 8.240 nan 0.000 0.542 26 R N 1.845 122.413 120.500 0.112 0.000 2.590 26 R HA 0.500 4.841 4.340 0.001 0.000 0.274 26 R C 0.796 177.108 176.300 0.021 0.000 1.061 26 R CA 0.988 57.117 56.100 0.048 0.000 1.081 26 R CB -0.360 29.941 30.300 0.003 0.000 0.984 26 R HN 1.203 nan 8.270 nan 0.000 0.448 27 G N 1.054 109.862 108.800 0.013 0.000 2.316 27 G HA2 -0.011 3.949 3.960 0.001 0.000 0.349 27 G HA3 -0.011 3.949 3.960 0.001 0.000 0.349 27 G C 0.081 174.988 174.900 0.012 0.000 1.274 27 G CA -0.165 44.937 45.100 0.004 0.000 1.018 27 G HN 0.709 nan 8.290 nan 0.000 0.486 28 A N -0.974 121.851 122.820 0.008 0.000 1.972 28 A HA 0.217 4.537 4.320 0.001 0.000 0.219 28 A C 1.019 178.611 177.584 0.015 0.000 1.169 28 A CA 2.324 54.366 52.037 0.008 0.000 0.635 28 A CB -0.268 18.735 19.000 0.005 0.000 0.810 28 A HN 0.677 nan 8.150 nan 0.000 0.446 29 D N -0.414 119.999 120.400 0.022 0.000 2.163 29 D HA 0.431 5.072 4.640 0.001 0.000 0.248 29 D C -1.120 175.207 176.300 0.045 0.000 1.035 29 D CA 0.168 54.184 54.000 0.027 0.000 0.872 29 D CB 1.317 42.134 40.800 0.028 0.000 1.183 29 D HN 0.058 nan 8.370 nan 0.000 0.445 30 T N 3.956 118.533 114.554 0.039 0.000 2.815 30 T HA 0.510 4.860 4.350 0.001 0.000 0.289 30 T C -0.153 174.569 174.700 0.037 0.000 1.000 30 T CA -0.838 61.299 62.100 0.060 0.000 0.958 30 T CB 1.296 70.195 68.868 0.052 0.000 0.944 30 T HN 0.468 nan 8.240 nan 0.000 0.442 31 R N 1.337 121.891 120.500 0.089 0.000 2.716 31 R HA 0.535 4.875 4.340 0.001 0.000 0.271 31 R C -1.787 174.660 176.300 0.244 0.000 1.028 31 R CA -0.951 55.173 56.100 0.041 0.000 0.883 31 R CB 0.685 31.005 30.300 0.034 0.000 1.250 31 R HN 0.241 nan 8.270 nan 0.000 0.465 32 F N 2.494 122.471 119.950 0.045 0.000 2.438 32 F HA 0.241 4.768 4.527 0.001 0.000 0.356 32 F C 1.363 177.187 175.800 0.040 0.000 1.099 32 F CA -0.572 57.426 58.000 -0.003 0.000 1.185 32 F CB 0.785 39.767 39.000 -0.030 0.000 1.115 32 F HN 0.787 nan 8.300 nan 0.000 0.526 33 H N -0.573 118.649 119.070 0.254 0.000 2.729 33 H HA 0.247 4.803 4.556 0.001 0.000 0.263 33 H C -0.313 175.137 175.328 0.204 0.000 0.961 33 H CA 0.211 56.372 56.048 0.188 0.000 1.217 33 H CB 0.270 30.128 29.762 0.160 0.000 1.447 33 H HN 0.556 nan 8.280 nan 0.000 0.496 34 H N -0.331 118.560 119.070 -0.298 0.000 3.038 34 H HA 0.528 5.085 4.556 0.001 0.000 0.362 34 H C -1.638 173.566 175.328 -0.206 0.000 1.167 34 H CA -0.768 55.191 56.048 -0.149 0.000 1.197 34 H CB 2.159 31.885 29.762 -0.060 0.000 1.840 34 H HN 0.161 nan 8.280 nan 0.000 0.540 35 S N 3.159 118.391 115.700 -0.781 0.000 2.596 35 S HA 0.289 4.760 4.470 0.001 0.000 0.318 35 S C -1.042 173.146 174.600 -0.686 0.000 1.097 35 S CA -0.673 57.177 58.200 -0.584 0.000 1.080 35 S CB 0.738 63.728 63.200 -0.351 0.000 0.991 35 S HN 0.628 nan 8.310 nan 0.000 0.471 36 E N 3.499 123.489 120.200 -0.350 0.000 2.130 36 E HA 0.261 4.612 4.350 0.001 0.000 0.284 36 E C -0.548 175.998 176.600 -0.089 0.000 1.018 36 E CA -0.271 56.070 56.400 -0.098 0.000 0.817 36 E CB 0.672 30.431 29.700 0.099 0.000 1.078 36 E HN 0.484 nan 8.360 nan 0.000 0.396 37 K N 5.210 125.568 120.400 -0.070 0.000 2.258 37 K HA 0.302 4.622 4.320 0.001 0.000 0.284 37 K C -0.830 175.755 176.600 -0.025 0.000 1.051 37 K CA -0.444 55.811 56.287 -0.053 0.000 0.923 37 K CB 0.422 32.893 32.500 -0.049 0.000 1.046 37 K HN 0.568 nan 8.250 nan 0.000 0.474 38 L N 3.848 125.057 121.223 -0.023 0.000 2.322 38 L HA 0.362 4.702 4.340 0.001 0.000 0.281 38 L C -0.140 176.724 176.870 -0.010 0.000 1.014 38 L CA -1.057 53.776 54.840 -0.011 0.000 0.815 38 L CB 1.659 43.714 42.059 -0.007 0.000 1.247 38 L HN 0.591 nan 8.230 nan 0.000 0.421 39 D N 1.651 122.048 120.400 -0.006 0.000 2.388 39 D HA 0.151 4.791 4.640 0.001 0.000 0.254 39 D C -0.102 176.196 176.300 -0.003 0.000 1.111 39 D CA -0.555 53.442 54.000 -0.005 0.000 0.993 39 D CB 1.363 42.160 40.800 -0.005 0.000 1.118 39 D HN 0.298 nan 8.370 nan 0.000 0.502 40 K N -0.015 120.383 120.400 -0.003 0.000 2.491 40 K HA 0.149 4.469 4.320 0.001 0.000 0.279 40 K C 0.874 177.471 176.600 -0.005 0.000 1.026 40 K CA 0.902 57.187 56.287 -0.003 0.000 1.070 40 K CB -0.069 32.428 32.500 -0.004 0.000 0.887 40 K HN 0.638 nan 8.250 nan 0.000 0.481 41 G N 3.000 111.797 108.800 -0.004 0.000 2.217 41 G HA2 -0.257 3.703 3.960 0.001 0.000 0.246 41 G HA3 -0.257 3.703 3.960 0.001 0.000 0.246 41 G C -0.173 174.725 174.900 -0.004 0.000 0.990 41 G CA 0.097 45.192 45.100 -0.008 0.000 0.627 41 G HN 0.674 nan 8.290 nan 0.000 0.522 42 E N -0.085 120.115 120.200 -0.000 0.000 2.383 42 E HA 0.486 4.837 4.350 0.001 0.000 0.264 42 E C -0.162 176.443 176.600 0.008 0.000 1.050 42 E CA -0.182 56.219 56.400 0.001 0.000 0.896 42 E CB 1.818 31.518 29.700 0.001 0.000 0.982 42 E HN 0.138 nan 8.360 nan 0.000 0.424 43 V N 3.580 123.499 119.914 0.008 0.000 2.495 43 V HA 0.283 4.404 4.120 0.001 0.000 0.298 43 V C -0.808 175.292 176.094 0.011 0.000 1.031 43 V CA -0.800 61.510 62.300 0.017 0.000 0.871 43 V CB 1.502 33.337 31.823 0.020 0.000 0.988 43 V HN 0.414 nan 8.190 nan 0.000 0.432 44 L N 6.694 127.926 121.223 0.015 0.000 2.313 44 L HA 0.712 5.053 4.340 0.001 0.000 0.283 44 L C -0.794 176.085 176.870 0.016 0.000 1.013 44 L CA 0.067 54.911 54.840 0.007 0.000 0.816 44 L CB 1.448 43.509 42.059 0.003 0.000 1.236 44 L HN 0.566 nan 8.230 nan 0.000 0.419 45 I N 5.499 126.070 120.570 0.001 0.000 2.354 45 I HA 0.726 4.897 4.170 0.001 0.000 0.286 45 I C -0.193 175.919 176.117 -0.009 0.000 1.007 45 I CA -0.163 61.146 61.300 0.015 0.000 1.167 45 I CB 1.613 39.575 38.000 -0.063 0.000 1.320 45 I HN 0.729 nan 8.210 nan 0.000 0.458 46 A N 5.984 128.816 122.820 0.020 0.000 2.374 46 A HA 0.687 5.008 4.320 0.001 0.000 0.305 46 A C -0.633 176.918 177.584 -0.055 0.000 1.053 46 A CA -0.628 51.389 52.037 -0.033 0.000 0.726 46 A CB 1.072 20.033 19.000 -0.065 0.000 1.229 46 A HN 0.663 nan 8.150 nan 0.000 0.431 47 Q N 0.597 120.375 119.800 -0.037 0.000 2.260 47 Q HA 0.470 4.810 4.340 0.001 0.000 0.238 47 Q C -1.129 174.783 176.000 -0.146 0.000 0.948 47 Q CA -0.282 55.503 55.803 -0.029 0.000 0.895 47 Q CB 0.980 29.756 28.738 0.062 0.000 1.218 47 Q HN 0.651 nan 8.270 nan 0.000 0.470 48 F N 0.896 120.900 119.950 0.089 0.000 2.429 48 F HA 0.213 4.741 4.527 0.001 0.000 0.348 48 F C 0.973 176.815 175.800 0.070 0.000 1.109 48 F CA 0.040 58.084 58.000 0.073 0.000 1.232 48 F CB 0.886 39.917 39.000 0.051 0.000 1.157 48 F HN 0.465 nan 8.300 nan 0.000 0.564 49 T N -1.881 112.828 114.554 0.259 0.000 2.778 49 T HA 0.262 4.613 4.350 0.001 0.000 0.293 49 T C 0.770 175.535 174.700 0.107 0.000 1.144 49 T CA -0.785 61.411 62.100 0.160 0.000 1.010 49 T CB 1.425 70.384 68.868 0.152 0.000 1.325 49 T HN 0.650 nan 8.240 nan 0.000 0.515 50 E N -0.233 119.994 120.200 0.046 0.000 2.147 50 E HA -0.296 4.055 4.350 0.001 0.000 0.199 50 E C 1.212 177.653 176.600 -0.266 0.000 1.005 50 E CA 1.918 58.257 56.400 -0.102 0.000 0.810 50 E CB -0.189 29.424 29.700 -0.146 0.000 0.736 50 E HN 0.757 nan 8.360 nan 0.000 0.460 51 H N -1.720 117.346 119.070 -0.007 0.000 2.595 51 H HA 0.200 4.757 4.556 0.001 0.000 0.265 51 H C -0.278 175.049 175.328 -0.002 0.000 0.953 51 H CA 0.828 56.826 56.048 -0.083 0.000 1.197 51 H CB 0.986 30.609 29.762 -0.233 0.000 1.438 51 H HN -0.116 nan 8.280 nan 0.000 0.531 52 T N -0.005 114.681 114.554 0.220 0.000 2.892 52 T HA 0.198 4.548 4.350 0.001 0.000 0.311 52 T C 0.412 175.319 174.700 0.346 0.000 1.033 52 T CA -0.487 61.822 62.100 0.348 0.000 0.991 52 T CB 1.242 70.337 68.868 0.379 0.000 0.981 52 T HN 0.274 nan 8.240 nan 0.000 0.457 53 S N 0.929 116.796 115.700 0.278 0.000 2.559 53 S HA 0.653 5.123 4.470 0.001 0.000 0.226 53 S C 0.531 175.230 174.600 0.164 0.000 1.000 53 S CA -0.418 57.888 58.200 0.177 0.000 0.948 53 S CB 0.496 63.724 63.200 0.047 0.000 0.870 53 S HN 0.852 nan 8.310 nan 0.000 0.497 54 A N 0.941 123.955 122.820 0.323 0.000 2.547 54 A HA 0.779 5.099 4.320 0.001 0.000 0.297 54 A C -1.361 176.406 177.584 0.305 0.000 1.056 54 A CA -0.728 51.504 52.037 0.324 0.000 0.688 54 A CB 1.055 20.160 19.000 0.175 0.000 1.282 54 A HN 0.367 nan 8.150 nan 0.000 0.400 55 I N 1.234 121.965 120.570 0.268 0.000 2.498 55 I HA 0.441 4.611 4.170 0.001 0.000 0.290 55 I C -0.244 175.894 176.117 0.035 0.000 1.032 55 I CA -0.521 60.829 61.300 0.084 0.000 1.073 55 I CB 2.301 40.293 38.000 -0.014 0.000 1.251 55 I HN 0.699 nan 8.210 nan 0.000 0.426 56 K N 5.294 125.662 120.400 -0.054 0.000 2.244 56 K HA 0.697 5.018 4.320 0.001 0.000 0.260 56 K C -1.482 175.058 176.600 -0.099 0.000 0.951 56 K CA -0.539 55.708 56.287 -0.066 0.000 0.826 56 K CB 1.893 34.332 32.500 -0.102 0.000 1.108 56 K HN 0.375 nan 8.250 nan 0.000 0.433 57 V N 5.036 124.915 119.914 -0.058 0.000 2.384 57 V HA 0.464 4.585 4.120 0.001 0.000 0.287 57 V C -0.321 175.746 176.094 -0.046 0.000 1.020 57 V CA -0.798 61.467 62.300 -0.058 0.000 0.850 57 V CB 1.382 33.183 31.823 -0.037 0.000 0.987 57 V HN 0.744 nan 8.190 nan 0.000 0.436 58 R N 3.206 123.672 120.500 -0.057 0.000 2.437 58 R HA 0.738 5.079 4.340 0.001 0.000 0.310 58 R C 0.267 176.550 176.300 -0.027 0.000 0.955 58 R CA -0.066 56.011 56.100 -0.037 0.000 0.851 58 R CB 1.954 32.225 30.300 -0.048 0.000 1.161 58 R HN 1.096 nan 8.270 nan 0.000 0.446 59 G N 2.068 110.860 108.800 -0.013 0.000 2.555 59 G HA2 -0.189 3.772 3.960 0.001 0.000 0.686 59 G HA3 -0.189 3.772 3.960 0.001 0.000 0.686 59 G C -1.197 173.704 174.900 0.002 0.000 1.275 59 G CA -0.940 44.156 45.100 -0.006 0.000 0.871 59 G HN 0.481 nan 8.290 nan 0.000 0.603 60 K N 0.360 120.766 120.400 0.009 0.000 2.316 60 K HA 0.619 4.940 4.320 0.001 0.000 0.289 60 K C 0.193 176.812 176.600 0.032 0.000 1.070 60 K CA 0.378 56.678 56.287 0.021 0.000 0.928 60 K CB 0.371 32.884 32.500 0.022 0.000 1.039 60 K HN 1.548 nan 8.250 nan 0.000 0.480 61 A N 4.330 127.178 122.820 0.046 0.000 2.574 61 A HA 0.311 4.631 4.320 0.001 0.000 0.297 61 A C -2.185 175.468 177.584 0.114 0.000 1.062 61 A CA -0.724 51.354 52.037 0.069 0.000 0.686 61 A CB 0.857 19.878 19.000 0.035 0.000 1.285 61 A HN 0.715 nan 8.150 nan 0.000 0.403 62 Y N 1.616 121.915 120.300 -0.002 0.000 2.335 62 Y HA 0.702 5.253 4.550 0.001 0.000 0.339 62 Y C -0.619 175.281 175.900 0.001 0.000 0.987 62 Y CA -0.425 57.675 58.100 0.001 0.000 1.140 62 Y CB 0.830 39.291 38.460 0.003 0.000 1.173 62 Y HN 0.537 nan 8.280 nan 0.000 0.486 63 I N 5.929 126.362 120.570 -0.227 0.000 2.509 63 I HA 0.368 4.539 4.170 0.001 0.000 0.293 63 I C -1.007 174.986 176.117 -0.206 0.000 1.020 63 I CA -0.708 60.512 61.300 -0.134 0.000 1.088 63 I CB 1.999 39.944 38.000 -0.092 0.000 1.267 63 I HN 0.512 nan 8.210 nan 0.000 0.430 64 Q N 4.287 124.029 119.800 -0.096 0.000 2.353 64 Q HA 0.635 4.976 4.340 0.001 0.000 0.268 64 Q C -0.600 175.330 176.000 -0.117 0.000 1.045 64 Q CA -0.816 54.929 55.803 -0.097 0.000 0.811 64 Q CB 2.752 31.480 28.738 -0.016 0.000 1.305 64 Q HN 0.769 nan 8.270 nan 0.000 0.447 65 T N -2.548 111.915 114.554 -0.151 0.000 2.831 65 T HA 0.376 4.726 4.350 0.001 0.000 0.287 65 T C 0.666 175.209 174.700 -0.262 0.000 1.070 65 T CA -0.900 61.054 62.100 -0.243 0.000 1.010 65 T CB 1.432 70.175 68.868 -0.208 0.000 1.264 65 T HN 0.660 nan 8.240 nan 0.000 0.532 66 R N -0.449 119.823 120.500 -0.380 0.000 2.170 66 R HA -0.167 4.174 4.340 0.001 0.000 0.242 66 R C 1.459 177.638 176.300 -0.203 0.000 1.145 66 R CA 1.738 57.639 56.100 -0.332 0.000 0.984 66 R CB -0.437 29.601 30.300 -0.436 0.000 0.869 66 R HN 0.671 nan 8.270 nan 0.000 0.455 67 H N -1.352 117.680 119.070 -0.062 0.000 2.539 67 H HA 0.286 4.843 4.556 0.001 0.000 0.267 67 H C 1.110 176.409 175.328 -0.048 0.000 0.982 67 H CA 0.842 56.863 56.048 -0.045 0.000 1.146 67 H CB 0.625 30.365 29.762 -0.036 0.000 1.382 67 H HN 0.486 nan 8.280 nan 0.000 0.577 68 G N -0.191 108.616 108.800 0.012 0.000 2.306 68 G HA2 -0.149 3.811 3.960 0.001 0.000 0.262 68 G HA3 -0.149 3.811 3.960 0.001 0.000 0.262 68 G C -1.226 173.634 174.900 -0.067 0.000 1.263 68 G CA -0.374 44.716 45.100 -0.017 0.000 1.088 68 G HN 0.114 nan 8.290 nan 0.000 0.489 69 V N 0.677 120.535 119.914 -0.095 0.000 2.509 69 V HA 0.750 4.870 4.120 0.001 0.000 0.284 69 V C 0.472 176.452 176.094 -0.190 0.000 1.047 69 V CA 0.111 62.283 62.300 -0.214 0.000 0.952 69 V CB 1.237 32.904 31.823 -0.259 0.000 0.988 69 V HN 0.893 nan 8.190 nan 0.000 0.469 70 I N 2.994 123.420 120.570 -0.239 0.000 2.994 70 I HA 0.544 4.714 4.170 0.001 0.000 0.306 70 I C -0.874 175.122 176.117 -0.201 0.000 1.195 70 I CA -0.284 60.917 61.300 -0.165 0.000 1.001 70 I CB 2.633 40.583 38.000 -0.083 0.000 1.244 70 I HN 0.644 nan 8.210 nan 0.000 0.437 71 E N 3.146 123.279 120.200 -0.111 0.000 2.224 71 E HA 0.427 4.778 4.350 0.001 0.000 0.265 71 E C -1.208 175.380 176.600 -0.020 0.000 0.878 71 E CA -0.730 55.634 56.400 -0.060 0.000 0.759 71 E CB 1.861 31.558 29.700 -0.006 0.000 1.164 71 E HN 0.600 nan 8.360 nan 0.000 0.414 72 S N 2.311 118.007 115.700 -0.007 0.000 2.610 72 S HA 0.394 4.865 4.470 0.001 0.000 0.273 72 S C -0.006 174.601 174.600 0.011 0.000 1.274 72 S CA -0.846 57.354 58.200 -0.000 0.000 1.023 72 S CB 1.578 64.776 63.200 -0.003 0.000 0.962 72 S HN 0.437 nan 8.310 nan 0.000 0.523 73 E N 0.069 120.275 120.200 0.009 0.000 2.207 73 E HA 0.561 4.912 4.350 0.001 0.000 0.270 73 E C 0.617 177.223 176.600 0.010 0.000 0.927 73 E CA -0.881 55.527 56.400 0.013 0.000 0.799 73 E CB 1.584 31.291 29.700 0.012 0.000 1.172 73 E HN 0.812 nan 8.360 nan 0.000 0.404 74 G N 0.000 108.807 108.800 0.011 0.000 5.446 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 74 G CA 0.000 45.105 45.100 0.008 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925